2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol

C14H23NO3 — CID 106143682

IUPAC2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
SMILESCC(NCC(C)(C)CCO)c1cc(O)ccc1O
InChIInChI=1S/C14H23NO3/c1-10(15-9-14(2,3)6-7-16)12-8-11(17)4-5-13(12)18/h4-5,8,10,15-18H,6-7,9H2,1-3H3
InChIKeyHGTQRCWCEZMAHA-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.16
Rot. Bonds6

About 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol

2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol (PubChem CID 106143682) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
PubChem CID106143682
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
SMILESCC(NCC(C)(C)CCO)c1cc(O)ccc1O
InChIInChI=1S/C14H23NO3/c1-10(15-9-14(2,3)6-7-16)12-8-11(17)4-5-13(12)18/h4-5,8,10,15-18H,6-7,9H2,1-3H3
InChIKeyHGTQRCWCEZMAHA-UHFFFAOYSA-N
XLogP2.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
3-fluoro-4-[1-[(5-hydroxy-2,2-dimethylpentyl)amino]ethyl]phenol
CID 106144463
2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
CID 66090624
N-tert-butyl-2-[1-(2,5-dihydroxyphenyl)ethylamino]acetamide
CID 115356029
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
4-[1-(2,3-difluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103924841
4-[1-(2,4-dimethoxyphenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787619
2-[1-[2-(dimethylamino)propylamino]ethyl]benzene-1,4-diol
CID 54913339
3,3-dimethyl-4-[1-(4-methylphenyl)ethylamino]butan-1-ol
CID 103787637
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43731188

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol (CID 106143682) is 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol is CC(NCC(C)(C)CCO)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol?
The InChIKey is HGTQRCWCEZMAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(15-9-14(2,3)6-7-16)12-8-11(17)4-5-13(12)18/h4-5,8,10,15-18H,6-7,9H2,1-3H3.
What are the key properties of 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol?
2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol has a molecular weight of 253.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 106143682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).